#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/98/2209885.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2209885_Fobs loop_ _publ_author_name 'Li, Tao' 'Du, Shao-Wu' _publ_section_title ; catena-Poly[[dichlorocadmium(II)]bis[\m-1,3-bis(imidazol-1-ylmethyl)benzene-\k^2^N^3^:\k^2^N^3'^]] ; _journal_coeditor_code HK2078 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1933 _journal_page_last m1935 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 106.727 _cell_angle_beta 91.021 _cell_angle_gamma 107.385 _cell_length_a 7.8698 _cell_length_b 8.8455 _cell_length_c 11.0814 _exptl_crystal_F_000 334.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file hk2078Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 103.04 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 1768.06 1792.07 24.08 o 3 0 0 6275.89 6443.72 58.06 o 4 0 0 495.09 509.80 4.76 o 5 0 0 762.95 801.50 7.30 o 6 0 0 248.84 242.80 4.47 o 7 0 0 13.97 8.12 3.42 o 8 0 0 165.79 165.12 8.22 o 9 0 0 253.75 242.35 14.67 o -9 1 0 245.31 258.74 14.52 o -8 1 0 306.60 312.52 11.01 o -7 1 0 785.86 793.04 12.51 o -6 1 0 602.48 609.16 5.88 o -5 1 0 358.34 387.07 6.64 o -4 1 0 1883.72 1860.78 11.33 o -3 1 0 1963.27 1885.51 13.28 o -2 1 0 290.07 310.58 4.77 o -1 1 0 73.88 80.23 1.02 o 2 1 0 3572.93 3715.04 25.86 o 3 1 0 1862.50 1989.60 16.57 o 4 1 0 17.00 15.56 1.85 o 5 1 0 2067.53 2180.43 16.07 o 6 1 0 490.55 499.96 9.78 o 7 1 0 1.50 1.67 1.61 o 8 1 0 24.24 29.54 5.58 o 9 1 0 92.73 103.64 9.16 o -10 2 0 166.62 179.36 13.67 o -9 2 0 42.21 53.50 8.68 o -8 2 0 84.30 88.31 4.24 o -7 2 0 1027.99 1054.91 15.64 o -6 2 0 1003.60 1005.97 12.38 o -5 2 0 45.20 41.71 3.30 o -4 2 0 394.55 337.53 4.86 o -3 2 0 2575.71 2611.80 12.52 o -2 2 0 1412.18 1558.99 7.52 o 0 2 0 3150.94 3407.97 24.70 o 1 2 0 70.85 74.02 2.57 o 2 2 0 7151.14 7353.21 58.97 o 3 2 0 82.39 74.78 3.01 o 4 2 0 285.65 279.84 5.79 o 5 2 0 742.37 738.63 14.99 o 6 2 0 98.33 102.06 5.56 o 7 2 0 325.11 307.06 7.03 o 8 2 0 95.50 113.69 9.96 o -10 3 0 89.37 94.42 11.79 o -9 3 0 23.25 23.68 5.34 o -8 3 0 128.97 120.07 5.76 o -7 3 0 504.14 519.23 9.63 o -6 3 0 44.80 49.87 3.80 o -5 3 0 2412.21 2530.70 19.63 o -4 3 0 1083.93 1062.24 7.28 o -3 3 0 204.46 237.87 4.35 o -2 3 0 3325.99 3294.51 18.75 o -1 3 0 1264.50 1220.82 20.80 o 0 3 0 378.61 371.37 7.37 o 1 3 0 390.84 331.25 6.95 o 2 3 0 1019.17 1072.18 13.89 o 3 3 0 244.03 249.34 7.35 o 5 3 0 148.80 143.78 5.37 o 6 3 0 112.07 94.55 7.11 o 7 3 0 239.91 249.17 10.16 o 8 3 0 85.36 55.33 7.59 o -10 4 0 34.21 23.92 4.36 o -9 4 0 174.94 202.01 8.92 o -8 4 0 474.13 495.55 9.30 o -7 4 0 311.04 296.16 7.61 o -6 4 0 743.38 746.49 10.18 o -5 4 0 988.79 950.89 6.50 o -4 4 0 4027.43 4337.55 35.75 o -3 4 0 57.19 43.14 2.34 o -2 4 0 3731.19 3697.37 38.32 o -1 4 0 637.18 610.99 11.23 o 0 4 0 102.31 94.03 3.77 o 1 4 0 2269.90 2298.66 25.88 o 2 4 0 9.37 10.86 2.38 o 3 4 0 223.33 198.04 7.04 o 4 4 0 646.22 663.31 11.17 o 5 4 0 7.58 10.84 2.11 o 6 4 0 197.34 183.26 8.63 o 7 4 0 145.92 139.97 10.81 o -10 5 0 50.91 46.07 7.37 o -9 5 0 157.10 165.33 7.35 o -8 5 0 322.35 331.45 7.92 o -7 5 0 31.94 35.60 3.03 o -6 5 0 849.21 852.74 14.11 o -5 5 0 1110.85 1126.52 12.38 o -4 5 0 170.22 164.17 5.89 o -3 5 0 2899.73 2990.38 21.90 o -2 5 0 782.90 769.08 9.06 o -1 5 0 1069.56 1143.86 17.03 o 0 5 0 1200.39 1172.55 16.35 o 1 5 0 384.72 399.29 11.40 o 2 5 0 90.51 83.98 4.43 o 3 5 0 731.14 727.45 16.48 o 4 5 0 17.80 23.97 2.58 o 5 5 0 85.02 73.04 6.74 o 6 5 0 151.58 169.07 11.31 o 7 5 0 22.51 20.38 4.19 o -9 6 0 220.38 192.08 10.88 o -8 6 0 18.57 18.13 2.59 o -7 6 0 342.85 339.28 9.29 o -6 6 0 4.57 5.17 1.69 o -5 6 0 702.50 679.78 11.93 o -4 6 0 371.34 360.07 7.17 o -3 6 0 753.01 740.82 14.29 o -2 6 0 509.94 486.76 13.08 o -1 6 0 493.27 443.33 12.12 o 0 6 0 1928.02 2012.95 25.44 o 1 6 0 138.18 127.34 6.10 o 2 6 0 213.93 203.39 10.20 o 3 6 0 347.41 344.97 12.43 o 4 6 0 10.20 10.64 1.54 o 5 6 0 145.63 130.22 8.87 o 6 6 0 86.63 83.02 10.77 o -9 7 0 128.56 127.18 7.43 o -8 7 0 123.44 110.30 11.52 o -7 7 0 301.66 291.66 7.68 o -6 7 0 137.92 133.47 6.60 o -5 7 0 20.26 21.20 4.33 o -4 7 0 914.46 928.67 15.57 o -3 7 0 205.08 179.47 9.64 o -2 7 0 203.00 203.41 8.55 o -1 7 0 502.77 484.65 13.82 o 0 7 0 212.32 193.25 10.51 o 1 7 0 258.40 261.33 10.22 o 2 7 0 694.08 688.88 21.06 o 3 7 0 2.40 3.92 4.59 o 4 7 0 27.36 21.13 4.53 o 5 7 0 122.71 121.87 10.55 o -9 8 0 1.83 6.16 4.26 o -8 8 0 503.26 466.15 18.06 o -7 8 0 130.43 138.29 6.55 o -6 8 0 271.28 270.08 12.05 o -5 8 0 164.84 165.29 5.00 o -4 8 0 0.81 -0.31 2.68 o -3 8 0 89.36 84.37 6.91 o -2 8 0 176.38 177.51 11.27 o -1 8 0 124.45 129.00 9.29 o 0 8 0 0.56 2.94 2.38 o 1 8 0 143.63 134.99 8.55 o 2 8 0 294.02 298.38 15.46 o 3 8 0 34.24 30.05 3.86 o 4 8 0 51.11 52.63 8.22 o -8 9 0 92.41 102.89 9.53 o -7 9 0 204.19 201.00 9.18 o -6 9 0 164.48 192.11 18.39 o -5 9 0 804.48 848.23 108.90 o -4 9 0 57.71 65.86 6.78 o -3 9 0 32.04 33.29 4.25 o -2 9 0 291.58 297.55 11.97 o -1 9 0 94.02 98.37 6.65 o 0 9 0 4.93 7.80 3.44 o 1 9 0 139.82 144.70 7.89 o 2 9 0 0.11 3.41 2.37 o -6 10 0 286.62 277.93 19.97 o -5 10 0 145.91 159.48 11.69 o -4 10 0 237.01 231.04 22.13 o -3 10 0 238.07 246.40 10.25 o -2 10 0 83.15 80.33 10.67 o -1 10 0 65.82 61.97 4.83 o 0 10 0 195.91 193.82 11.50 o 1 10 0 47.92 45.37 4.39 o 2 -11 1 10.98 8.42 2.31 o 3 -11 1 143.28 144.34 16.78 o 4 -11 1 53.12 44.79 4.91 o 5 -11 1 130.54 117.73 10.99 o -1 -10 1 63.31 64.84 6.52 o 0 -10 1 130.87 125.03 7.74 o 1 -10 1 8.13 9.25 2.45 o 2 -10 1 179.31 179.93 7.66 o 3 -10 1 172.92 173.12 7.80 o 4 -10 1 7.07 4.18 1.94 o 5 -10 1 316.44 323.01 17.86 o 6 -10 1 141.31 128.39 11.40 o 7 -10 1 22.61 23.57 4.77 o -3 -9 1 14.29 20.01 5.67 o -2 -9 1 34.93 39.46 4.31 o -1 -9 1 135.94 145.07 6.91 o 0 -9 1 84.30 93.31 5.00 o 1 -9 1 67.62 65.14 4.14 o 2 -9 1 319.56 330.80 8.37 o 3 -9 1 11.04 12.65 3.14 o 4 -9 1 239.63 243.76 7.07 o 5 -9 1 187.87 188.17 10.09 o 6 -9 1 76.76 83.24 6.87 o 7 -9 1 68.37 72.59 5.89 o 8 -9 1 235.77 216.54 15.62 o -4 -8 1 56.59 48.44 6.32 o -3 -8 1 26.55 24.83 5.49 o -2 -8 1 140.13 126.21 5.29 o -1 -8 1 132.01 127.48 5.54 o 0 -8 1 6.99 4.97 3.10 o 1 -8 1 448.99 459.83 9.90 o 2 -8 1 347.69 352.72 8.21 o 3 -8 1 4.53 1.85 1.74 o 4 -8 1 364.24 355.82 9.39 o 5 -8 1 292.96 288.79 8.67 o 6 -8 1 2.25 0.03 1.56 o 7 -8 1 743.66 698.56 22.02 o 8 -8 1 0.67 5.88 3.07 o 9 -8 1 143.46 136.20 8.02 o -5 -7 1 113.43 105.58 9.48 o -4 -7 1 0.14 3.90 2.44 o -3 -7 1 94.09 76.72 6.62 o -2 -7 1 433.91 426.83 10.78 o -1 -7 1 114.00 119.95 4.83 o 0 -7 1 126.55 125.55 7.83 o 1 -7 1 1030.37 1041.13 18.40 o 2 -7 1 171.59 167.72 7.52 o 3 -7 1 1182.87 1213.56 13.73 o 4 -7 1 603.94 602.35 11.35 o 5 -7 1 71.86 74.12 4.49 o 6 -7 1 562.89 559.86 13.19 o 7 -7 1 579.59 569.69 10.78 o 8 -7 1 96.08 91.45 5.16 o 9 -7 1 64.52 58.74 5.87 o -6 -6 1 164.43 154.79 13.12 o -5 -6 1 167.81 140.60 9.79 o -4 -6 1 80.62 71.57 6.45 o -3 -6 1 309.51 323.66 11.20 o -2 -6 1 324.21 321.85 7.23 o -1 -6 1 256.50 264.98 8.79 o 0 -6 1 1277.15 1264.62 18.23 o 1 -6 1 420.27 407.62 11.49 o 2 -6 1 23.15 18.53 3.05 o 3 -6 1 1764.29 1824.74 23.48 o 4 -6 1 1605.92 1641.24 12.11 o 5 -6 1 52.01 48.43 2.70 o 6 -6 1 1600.68 1653.61 30.70 o 7 -6 1 124.26 117.98 8.12 o 8 -6 1 193.88 189.90 6.23 o 9 -6 1 479.06 469.29 15.77 o -7 -5 1 38.06 34.62 4.32 o -6 -5 1 156.36 146.94 9.20 o -5 -5 1 18.58 20.82 4.19 o -4 -5 1 466.34 443.07 18.93 o -3 -5 1 736.10 749.79 13.51 o -2 -5 1 72.47 66.31 4.31 o -1 -5 1 421.45 401.71 10.97 o 1 -5 1 132.94 129.04 5.28 o 2 -5 1 561.31 530.69 10.09 o 3 -5 1 900.90 877.90 13.06 o 4 -5 1 78.35 82.14 3.10 o 5 -5 1 895.99 905.12 10.83 o 6 -5 1 182.84 176.80 6.81 o 7 -5 1 1.04 5.81 2.07 o 8 -5 1 105.84 108.94 7.07 o 9 -5 1 301.62 302.98 14.52 o 10 -5 1 3.41 3.26 1.44 o -7 -4 1 216.09 194.82 12.34 o -6 -4 1 11.33 21.19 4.08 o -5 -4 1 0.39 1.77 0.83 o -4 -4 1 383.37 407.21 10.36 o -3 -4 1 166.53 148.44 4.07 o -2 -4 1 2.58 5.20 1.51 o -1 -4 1 367.01 331.34 6.63 o 0 -4 1 216.26 201.84 5.41 o 1 -4 1 654.00 643.93 11.21 o 2 -4 1 2293.87 2244.35 16.00 o 3 -4 1 2745.60 2862.58 17.25 o 4 -4 1 16.13 24.09 1.04 o 5 -4 1 3742.04 3746.96 34.07 o 6 -4 1 623.79 607.78 16.48 o 7 -4 1 32.00 32.07 3.42 o 8 -4 1 512.19 515.62 9.43 o 9 -4 1 9.86 9.16 4.55 o 10 -4 1 49.67 48.31 5.58 o -8 -3 1 61.33 64.75 8.74 o -7 -3 1 338.46 332.23 10.40 o -6 -3 1 43.65 38.07 3.95 o -5 -3 1 472.17 480.11 11.73 o -4 -3 1 741.59 745.37 8.13 o -3 -3 1 283.93 322.49 6.32 o -2 -3 1 873.26 794.00 7.63 o -1 -3 1 2264.83 2345.03 19.14 o 0 -3 1 340.59 342.22 6.69 o 1 -3 1 454.06 429.08 7.83 o 2 -3 1 3579.77 3543.86 15.46 o 3 -3 1 7.94 5.13 0.59 o 4 -3 1 1536.21 1526.72 13.55 o 5 -3 1 803.64 804.36 9.01 o 6 -3 1 549.53 558.45 8.21 o 7 -3 1 966.34 957.80 14.76 o 8 -3 1 485.82 497.47 9.07 o 9 -3 1 16.93 23.99 4.32 o 10 -3 1 239.49 253.22 18.12 o -9 -2 1 6.54 7.57 2.46 o -8 -2 1 216.65 201.32 10.92 o -7 -2 1 70.45 69.86 3.61 o -6 -2 1 174.59 172.23 7.00 o -5 -2 1 1313.50 1313.04 26.35 o -4 -2 1 580.01 579.89 6.23 o -3 -2 1 971.87 1038.10 9.58 o -2 -2 1 5777.37 5990.10 28.97 o -1 -2 1 4236.46 4212.23 25.41 o 0 -2 1 3595.37 3566.32 17.78 o 1 -2 1 333.52 316.98 3.43 o 3 -2 1 2.54 2.02 1.79 o 4 -2 1 1334.45 1271.34 20.60 o 5 -2 1 300.65 287.74 6.13 o 6 -2 1 29.82 27.21 2.11 o 7 -2 1 1040.89 1077.73 16.06 o 8 -2 1 134.81 122.44 5.13 o 9 -2 1 136.89 138.35 8.90 o 10 -2 1 247.33 235.17 16.83 o -9 -1 1 193.50 206.77 15.17 o -8 -1 1 260.17 252.68 10.31 o -7 -1 1 2.31 0.87 1.09 o -6 -1 1 517.08 521.08 7.17 o -5 -1 1 572.07 558.52 6.31 o -4 -1 1 259.15 267.20 3.68 o -3 -1 1 670.97 631.17 6.75 o -2 -1 1 2159.85 2175.33 25.31 o -1 -1 1 1773.50 1681.41 10.53 o 1 -1 1 4842.91 4858.81 31.20 o 2 -1 1 19.40 21.12 0.65 o 3 -1 1 3654.69 3622.50 14.90 o 4 -1 1 815.32 789.58 5.61 o 5 -1 1 153.63 159.19 3.03 o 6 -1 1 577.09 559.44 5.62 o 7 -1 1 297.37 300.36 7.37 o 8 -1 1 39.83 39.98 3.08 o 9 -1 1 494.13 478.83 21.41 o -9 0 1 257.29 256.25 14.83 o -8 0 1 108.32 112.87 7.39 o -6 0 1 563.22 580.75 6.49 o -5 0 1 216.30 232.91 4.02 o -4 0 1 851.99 900.16 7.45 o -3 0 1 2841.11 2896.85 14.79 o -2 0 1 8.44 9.97 0.50 o 2 0 1 1832.64 1819.40 15.06 o 3 0 1 1483.68 1483.75 9.97 o 4 0 1 881.96 944.11 15.59 o 5 0 1 331.86 309.40 5.42 o 6 0 1 597.02 637.03 6.58 o 7 0 1 5.12 8.53 1.72 o 8 0 1 71.81 72.08 5.38 o 9 0 1 161.82 163.97 10.62 o -9 1 1 120.96 136.85 9.35 o -8 1 1 30.52 29.54 3.90 o -7 1 1 829.60 858.43 13.23 o -6 1 1 245.24 240.14 4.24 o -5 1 1 81.47 83.12 2.07 o -4 1 1 1288.08 1239.10 8.36 o -3 1 1 1039.54 996.04 7.95 o -2 1 1 943.25 928.80 8.20 o -1 1 1 432.07 431.59 3.75 o 0 1 1 2092.76 2063.37 7.52 o 1 1 1 718.34 689.95 10.27 o 2 1 1 4198.69 4407.59 31.66 o 3 1 1 512.90 511.83 8.04 o 4 1 1 300.45 312.98 8.72 o 5 1 1 974.78 1000.73 14.06 o 6 1 1 234.57 230.98 6.40 o 7 1 1 1.28 5.01 1.64 o 8 1 1 270.47 282.92 11.49 o -10 2 1 190.07 191.50 15.24 o -9 2 1 45.72 49.45 8.13 o -8 2 1 170.37 170.54 5.84 o -7 2 1 662.20 672.03 20.47 o -6 2 1 315.21 305.28 7.31 o -5 2 1 618.13 630.26 4.91 o -4 2 1 1275.53 1217.19 8.26 o -3 2 1 70.48 92.73 1.70 o -2 2 1 4615.36 4509.58 18.39 o -1 2 1 204.47 188.58 2.53 o 0 2 1 105.13 112.13 3.49 o 1 2 1 1808.04 1757.68 16.15 o 2 2 1 1022.94 974.46 14.89 o 3 2 1 423.11 457.98 8.15 o 4 2 1 522.77 505.51 9.16 o 5 2 1 584.75 569.26 11.16 o 6 2 1 50.15 55.24 3.85 o 7 2 1 207.45 194.38 5.48 o 8 2 1 143.49 132.68 10.46 o -10 3 1 125.26 134.78 12.12 o -9 3 1 36.15 41.29 7.09 o -8 3 1 603.84 609.85 10.20 o -7 3 1 194.56 192.72 8.31 o -6 3 1 241.43 262.06 6.48 o -5 3 1 2205.27 2241.20 12.42 o -4 3 1 294.32 284.41 3.31 o -3 3 1 588.76 597.47 5.89 o -2 3 1 1715.71 1577.82 11.38 o -1 3 1 949.58 908.03 10.15 o 0 3 1 416.54 402.15 8.15 o 1 3 1 2906.41 2912.99 25.07 o 2 3 1 431.40 420.62 8.07 o 3 3 1 676.62 695.05 11.14 o 4 3 1 1386.24 1448.25 20.28 o 5 3 1 407.10 402.52 11.34 o 6 3 1 60.59 65.76 5.24 o 7 3 1 521.66 516.35 16.68 o -10 4 1 19.50 13.21 4.82 o -9 4 1 234.45 227.50 10.99 o -8 4 1 446.57 454.38 8.89 o -7 4 1 264.21 256.35 6.96 o -6 4 1 946.34 907.84 19.65 o -5 4 1 2324.25 2350.62 19.22 o -4 4 1 249.05 242.32 5.79 o -3 4 1 4027.02 4057.52 37.21 o -2 4 1 2255.65 2202.67 18.11 o -1 4 1 42.25 40.42 3.05 o 0 4 1 1844.81 1827.97 22.46 o 1 4 1 403.58 356.17 8.09 o 2 4 1 24.45 31.11 3.10 o 3 4 1 382.84 391.66 11.14 o 4 4 1 325.47 328.64 9.85 o 5 4 1 34.24 36.56 3.68 o 6 4 1 266.45 251.09 9.88 o 7 4 1 133.31 114.74 9.20 o -10 5 1 25.52 26.77 4.36 o -9 5 1 281.55 253.83 9.99 o -8 5 1 42.07 44.43 3.31 o -7 5 1 18.83 26.14 3.08 o -6 5 1 1148.21 1122.73 27.63 o -5 5 1 155.99 147.70 5.89 o -4 5 1 611.32 606.23 8.47 o -3 5 1 2050.95 2024.62 16.92 o -2 5 1 1077.92 1101.76 11.29 o -1 5 1 821.40 822.31 13.73 o 0 5 1 1719.39 1770.09 21.95 o 1 5 1 55.09 53.00 3.95 o 2 5 1 84.28 87.27 5.08 o 3 5 1 223.73 228.81 11.03 o 4 5 1 14.92 12.06 2.75 o 5 5 1 6.69 2.40 1.48 o 6 5 1 91.44 82.65 7.91 o -9 6 1 186.60 182.30 8.03 o -8 6 1 32.32 35.21 3.25 o -7 6 1 64.69 68.41 3.95 o -6 6 1 172.38 181.61 9.93 o -5 6 1 19.88 13.94 4.07 o -4 6 1 470.23 450.17 7.98 o -3 6 1 343.26 337.05 9.77 o -2 6 1 11.53 11.73 2.16 o -1 6 1 1242.39 1255.02 19.05 o 0 6 1 768.03 744.28 14.91 o 1 6 1 164.98 167.37 9.07 o 2 6 1 479.73 535.86 14.61 o 3 6 1 236.36 232.27 13.45 o 4 6 1 23.26 22.89 3.31 o 5 6 1 139.32 141.71 9.90 o 6 6 1 7.58 6.65 2.83 o -9 7 1 98.87 95.31 7.97 o -8 7 1 129.75 137.96 6.68 o -7 7 1 872.29 811.35 19.77 o -6 7 1 41.45 49.70 9.35 o -5 7 1 80.16 84.16 4.11 o -4 7 1 618.61 627.75 18.28 o -3 7 1 163.14 174.61 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